(1R,3S,4R,8R,10R,14S)-5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 193205
• Molecular Formular: C32H40N2O3
• Molecular Mass: 500.6716
• Monoisotopic Mass: 500.30389315
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C32H40N2O3/c1-22-10-9-15-31(2)20-26-27(29-32(22,31)37-29)25(30(35)36-26)21-33-16-18-34(19-17-33)28(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,22,25-29H,9-10,15-21H2,1-2H3/t22-,25?,26+,27+,29-,31+,32-/m0/s1
• InChIKey: COFAEEGTGWXAFK-ARMYWZALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-5-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164249115
• PubChem CID: 16398032

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4609857
• LogD (pH = 7.4): 4.1999664
• Log P: 5.3947854
• Molar Refractivity: 144.2672 cm^3
• Polarizability: 57.628605 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds